Tebufenozide_CONF2_water

Title:	Tebufenozide_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tebufenozide_CONF2_water
O	-3.393627	-1.652018	0.184842
O	-0.979988	0.781247	-1.980986
N	-2.469330	0.421223	0.273823
N	-1.274600	1.089463	0.238385
C	-3.745008	1.199586	0.200219
C	-3.411224	2.688085	0.209885
C	-4.493925	0.883407	-1.094445
C	-4.606820	0.896647	1.424944
C	-2.404910	-0.939366	0.249079
C	-1.033332	-1.547270	0.275213
C	-0.522388	1.090203	-0.892643
C	-0.167399	-1.380037	1.352486
C	-0.641165	-2.300500	-0.821874
C	0.916717	1.387545	-0.677741
C	1.108049	-1.928634	1.321857
C	0.633069	-2.862867	-0.874100
C	1.492872	-2.660051	0.198480
C	1.384736	2.218140	0.338871
C	1.835522	0.710616	-1.476151
C	3.669753	1.635754	-0.200984
C	2.073276	-1.681957	2.441933
C	1.054551	-3.666862	-2.066743
C	2.745292	2.344332	0.564048
C	3.193056	0.826834	-1.229857
C	5.134364	1.687940	0.121559
C	5.513111	0.623093	1.148289
H	-4.350641	3.240387	0.188170
H	-2.875260	2.990565	1.109655
H	-2.832570	2.993925	-0.661490
H	-4.861505	-0.138724	-1.134320
H	-3.860386	1.056273	-1.964692
H	-5.358205	1.543547	-1.176921
H	-4.068902	1.124065	2.346134
H	-5.498617	1.523842	1.400256
H	-4.938684	-0.137958	1.466964
H	-0.829366	1.244059	1.131672
H	-0.478356	-0.805424	2.218219
H	-1.317770	-2.432150	-1.658319
H	2.492322	-3.079989	0.159959
H	0.698341	2.786285	0.954907
H	1.494319	0.064684	-2.274329
H	1.557744	-1.491406	3.382593
H	2.747951	-2.524818	2.587653
H	2.692337	-0.806668	2.228716
H	2.132109	-3.822854	-2.083675
H	0.579691	-4.649495	-2.066827
H	0.769671	-3.175328	-2.997118
H	3.093548	2.998481	1.354128
H	3.893050	0.272457	-1.843331
H	5.719269	1.539985	-0.788215
H	5.392768	2.675031	0.509891
H	4.969656	0.766049	2.083227
H	6.579264	0.663196	1.373359
H	5.287675	-0.378489	0.779687

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.220476
O2	C11	1.220386
N3	C9	1.362338
N3	N4	1.369372
N3	C5	1.496202
N4	H36	1.009997
N4	C11	1.358325
C5	C7	1.528725
C5	C6	1.525495
C5	C8	1.527889
C6	H28	1.090109
C6	H29	1.089804
C6	H27	1.089960
C7	H32	1.090673
C7	H31	1.090222
C7	H30	1.086948
C8	H33	1.090718
C8	H34	1.090543
C8	H35	1.087339
C9	C10	1.500485
C10	C12	1.392237
C10	C13	1.387354
C11	C14	1.485132
C12	H37	1.084605
C12	C15	1.388764
C13	C16	1.393792
C13	H38	1.083866
C14	C18	1.393711
C14	C19	1.392801
C15	C17	1.394645
C15	C21	1.499027
C16	C17	1.389541
C16	C22	1.498817
C17	H39	1.084773
C18	H40	1.083248
C18	C23	1.384826
C19	C24	1.384581
C19	H41	1.082005
C20	C25	1.500614
C20	C24	1.392900
C20	C23	1.393551
C21	H44	1.093082
C21	H42	1.089460
C21	H43	1.089420
C22	H45	1.088922
C22	H47	1.090119
C22	H46	1.091357
C23	H48	1.083245
C24	H49	1.083363
C25	C26	1.526933
C25	H50	1.091647
C25	H51	1.091752
C26	H52	1.090820
C26	H53	1.090388
C26	H54	1.090805

Solvation input


CPCM Dielectric	-0.05008746Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1115.28796660	Eh
Nuclear Repulsion	2459.60405059	Eh
Electronic Energy	-3574.89201720	Eh
One Electron Energy	-6403.92829846	Eh
Two Electron Energy	2829.03628126	Eh
Potential Energy	-2225.51041965	Eh
Kinetic Energy	1110.22245304	Eh
Virial Ratio	2.00456261
Dispersion correction	-0.032789761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.94967	-5.15693	2.79274
y	3.63687	-1.82472	1.81215
z	6.84415	-4.71709	2.12707
μ [Debye]			10.04177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.2879666	Eh
Final Single Point Energy	-1115.32075637
CPCM Dielectric	-0.05008746	Eh
Nuclear Repulsion	2459.60405059	Eh
Dispersion correction	-0.032789761	Eh

Report data

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